5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;bis(prop-2-enoxy)phosphorylmethyl trifluoromethanesulfonate;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione

C55H53F5N4O19P2S — CID 157224304

IUPAC5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;bis(prop-2-enoxy)phosphorylmethyl trifluoromethanesulfonate;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione
SMILESC=CCOP(=O)(COS(=O)(=O)C(F)(F)F)OCC=C.C=CCOP(=O)(COc1c2c(c(OCOC)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O)OCC=C.COCOc1c2c(c(O)c3cccnc13)C(=O)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C27H26FN2O8P.C20H15FN2O5.C8H12F3O6PS/c1-4-13-37-39(33,38-14-5-2)17-36-24-20-7-6-12-29-23(20)25(35-16-34-3)22-21(24)26(31)30(27(22)32)15-18-8-10-19(28)11-9-18;1-27-10-28-18-15-14(17(24)13-3-2-8-22-16(13)18)19(25)23(20(15)26)9-11-4-6-12(21)7-5-11;1-3-5-15-18(12,16-6-4-2)7-17-19(13,14)8(9,10)11/h4-12H,1-2,13-17H2,3H3;2-8,24H,9-10H2,1H3;3-4H,1-2,5-7H2
InChIKeyATIZPZPXXNWCTM-UHFFFAOYSA-N
MW1263.04 g/mol
LogP10.35
Rot. Bonds28

About 5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;bis(prop-2-enoxy)phosphorylmethyl trifluoromethanesulfonate;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione

5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;bis(prop-2-enoxy)phosphorylmethyl trifluoromethanesulfonate;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione (PubChem CID 157224304) has the molecular formula C55H53F5N4O19P2S and a molecular weight of 1263.04 g/mol. Its IUPAC name is 5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;bis(prop-2-enoxy)phosphorylmethyl trifluoromethanesulfonate;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione.

Molecular Properties

Compound Name5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;bis(prop-2-enoxy)phosphorylmethyl trifluoromethanesulfonate;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione
PubChem CID157224304
Molecular FormulaC55H53F5N4O19P2S
Molecular Weight1263.04 g/mol
Exact Mass1262.24
IUPAC Name5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;bis(prop-2-enoxy)phosphorylmethyl trifluoromethanesulfonate;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione
SMILESC=CCOP(=O)(COS(=O)(=O)C(F)(F)F)OCC=C.C=CCOP(=O)(COc1c2c(c(OCOC)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O)OCC=C.COCOc1c2c(c(O)c3cccnc13)C(=O)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C27H26FN2O8P.C20H15FN2O5.C8H12F3O6PS/c1-4-13-37-39(33,38-14-5-2)17-36-24-20-7-6-12-29-23(20)25(35-16-34-3)22-21(24)26(31)30(27(22)32)15-18-8-10-19(28)11-9-18;1-27-10-28-18-15-14(17(24)13-3-2-8-22-16(13)18)19(25)23(20(15)26)9-11-4-6-12(21)7-5-11;1-3-5-15-18(12,16-6-4-2)7-17-19(13,14)8(9,10)11/h4-12H,1-2,13-17H2,3H3;2-8,24H,9-10H2,1H3;3-4H,1-2,5-7H2
InChIKeyATIZPZPXXNWCTM-UHFFFAOYSA-N
XLogP10.35
TPSA281.35 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001263.04
LogP ≤ 510.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;bis(prop-2-enoxy)phosphorylmethyl trifluoromethanesulfonate;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;bis(prop-2-enoxy)phosphorylmethyl trifluoromethanesulfonate;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione?
The IUPAC name of 5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;bis(prop-2-enoxy)phosphorylmethyl trifluoromethanesulfonate;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione (CID 157224304) is 5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;bis(prop-2-enoxy)phosphorylmethyl trifluoromethanesulfonate;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione.
What is the SMILES notation for 5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;bis(prop-2-enoxy)phosphorylmethyl trifluoromethanesulfonate;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione?
The canonical SMILES for 5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;bis(prop-2-enoxy)phosphorylmethyl trifluoromethanesulfonate;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione is C=CCOP(=O)(COS(=O)(=O)C(F)(F)F)OCC=C.C=CCOP(=O)(COc1c2c(c(OCOC)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O)OCC=C.COCOc1c2c(c(O)c3cccnc13)C(=O)N(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;bis(prop-2-enoxy)phosphorylmethyl trifluoromethanesulfonate;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione?
The InChIKey is ATIZPZPXXNWCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN2O8P.C20H15FN2O5.C8H12F3O6PS/c1-4-13-37-39(33,38-14-5-2)17-36-24-20-7-6-12-29-23(20)25(35-16-34-3)22-21(24)26(31)30(27(22)32)15-18-8-10-19(28)11-9-18;1-27-10-28-18-15-14(17(24)13-3-2-8-22-16(13)18)19(25)23(20(15)26)9-11-4-6-12(21)7-5-11;1-3-5-15-18(12,16-6-4-2)7-17-19(13,14)8(9,10)11/h4-12H,1-2,13-17H2,3H3;2-8,24H,9-10H2,1H3;3-4H,1-2,5-7H2.
What are the key properties of 5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;bis(prop-2-enoxy)phosphorylmethyl trifluoromethanesulfonate;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione?
5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;bis(prop-2-enoxy)phosphorylmethyl trifluoromethanesulfonate;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione has a molecular weight of 1263.04 g/mol, XLogP of 10.35, 28 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;bis(prop-2-enoxy)phosphorylmethyl trifluoromethanesulfonate;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione is sourced from PubChem (CID 157224304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).